4-[[4-[[(2S)-4-[3-ethyl-5-(fluoromethyl)phenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]-2-methyl-1,2-dihydroimidazol-3-yl]methyl]benzonitrile

C29H36FN5O3S — CID 142028825

About 4-[[4-[[(2S)-4-[3-ethyl-5-(fluoromethyl)phenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]-2-methyl-1,2-dihydroimidazol-3-yl]methyl]benzonitrile

4-[[4-[[(2S)-4-[3-ethyl-5-(fluoromethyl)phenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]-2-methyl-1,2-dihydroimidazol-3-yl]methyl]benzonitrile (PubChem CID 142028825) has the molecular formula C29H36FN5O3S and a molecular weight of 553.70 g/mol. Its IUPAC name is 4-[[4-[[(2S)-4-[3-ethyl-5-(fluoromethyl)phenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]-2-methyl-1,2-dihydroimidazol-3-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[[(2S)-4-[3-ethyl-5-(fluoromethyl)phenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]-2-methyl-1,2-dihydroimidazol-3-yl]methyl]benzonitrile
• PubChem CID: 142028825
• Molecular Formula: C29H36FN5O3S
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.25
• IUPAC Name: 4-[[4-[[(2S)-4-[3-ethyl-5-(fluoromethyl)phenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]-2-methyl-1,2-dihydroimidazol-3-yl]methyl]benzonitrile
• SMILES: CCc1cc(CF)cc(N2C[C@H](CCS(C)(=O)=O)N(CC3=CNC(C)N3Cc3ccc(C#N)cc3)CC2=O)c1
• InChI: InChI=1S/C29H36FN5O3S/c1-4-22-11-25(14-30)13-27(12-22)35-19-26(9-10-39(3,37)38)33(20-29(35)36)18-28-16-32-21(2)34(28)17-24-7-5-23(15-31)6-8-24/h5-8,11-13,16,21,26,32H,4,9-10,14,17-20H2,1-3H3/t21?,26-/m0/s1
• InChIKey: WRTVNCNBMXMIEF-UQTORGHUSA-N
• XLogP: 3.33
• TPSA: 96.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(2S)-4-[3-ethyl-5-(fluoromethyl)phenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]-2-methyl-1,2-dihydroimidazol-3-yl]methyl]benzonitrile?

The IUPAC name of 4-[[4-[[(2S)-4-[3-ethyl-5-(fluoromethyl)phenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]-2-methyl-1,2-dihydroimidazol-3-yl]methyl]benzonitrile (CID 142028825) is 4-[[4-[[(2S)-4-[3-ethyl-5-(fluoromethyl)phenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]-2-methyl-1,2-dihydroimidazol-3-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[[4-[[(2S)-4-[3-ethyl-5-(fluoromethyl)phenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]-2-methyl-1,2-dihydroimidazol-3-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[4-[[(2S)-4-[3-ethyl-5-(fluoromethyl)phenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]-2-methyl-1,2-dihydroimidazol-3-yl]methyl]benzonitrile is CCc1cc(CF)cc(N2C[C@H](CCS(C)(=O)=O)N(CC3=CNC(C)N3Cc3ccc(C#N)cc3)CC2=O)c1.

What is the InChIKey of 4-[[4-[[(2S)-4-[3-ethyl-5-(fluoromethyl)phenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]-2-methyl-1,2-dihydroimidazol-3-yl]methyl]benzonitrile?

The InChIKey is WRTVNCNBMXMIEF-UQTORGHUSA-N. The full InChI is InChI=1S/C29H36FN5O3S/c1-4-22-11-25(14-30)13-27(12-22)35-19-26(9-10-39(3,37)38)33(20-29(35)36)18-28-16-32-21(2)34(28)17-24-7-5-23(15-31)6-8-24/h5-8,11-13,16,21,26,32H,4,9-10,14,17-20H2,1-3H3/t21?,26-/m0/s1.

What are the key properties of 4-[[4-[[(2S)-4-[3-ethyl-5-(fluoromethyl)phenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]-2-methyl-1,2-dihydroimidazol-3-yl]methyl]benzonitrile?

4-[[4-[[(2S)-4-[3-ethyl-5-(fluoromethyl)phenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]-2-methyl-1,2-dihydroimidazol-3-yl]methyl]benzonitrile has a molecular weight of 553.70 g/mol, XLogP of 3.33, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[(2S)-4-[3-ethyl-5-(fluoromethyl)phenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]-2-methyl-1,2-dihydroimidazol-3-yl]methyl]benzonitrile is sourced from PubChem (CID 142028825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).